9-[3-[4-[4-carbazol-9-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]carbazole

C45H29N5 — CID 164959848

IUPAC9-[3-[4-[4-carbazol-9-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]carbazole
SMILES[2H]c1c([2H])c([2H])c(-c2nc(-c3ccc(-c4cccc(-n5c6ccccc6c6ccccc65)c4)cc3)nc(-n3c4ccccc4c4ccccc43)n2)c([2H])c1[2H]
InChIInChI=1S/C45H29N5/c1-2-13-31(14-3-1)43-46-44(48-45(47-43)50-41-23-10-6-19-37(41)38-20-7-11-24-42(38)50)32-27-25-30(26-28-32)33-15-12-16-34(29-33)49-39-21-8-4-17-35(39)36-18-5-9-22-40(36)49/h1-29H/i1D,2D,3D,13D,14D
InChIKeyQGNTXMKKWOUKLS-NDWIIPQNSA-N
MW644.79 g/mol
LogP11.07
Rot. Bonds5

About 9-[3-[4-[4-carbazol-9-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]carbazole

9-[3-[4-[4-carbazol-9-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]carbazole (PubChem CID 164959848) has the molecular formula C45H29N5 and a molecular weight of 644.79 g/mol. Its IUPAC name is 9-[3-[4-[4-carbazol-9-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]carbazole.

Molecular Properties

Compound Name9-[3-[4-[4-carbazol-9-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]carbazole
PubChem CID164959848
Molecular FormulaC45H29N5
Molecular Weight644.79 g/mol
Exact Mass644.27
IUPAC Name9-[3-[4-[4-carbazol-9-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]carbazole
SMILES[2H]c1c([2H])c([2H])c(-c2nc(-c3ccc(-c4cccc(-n5c6ccccc6c6ccccc65)c4)cc3)nc(-n3c4ccccc4c4ccccc43)n2)c([2H])c1[2H]
InChIInChI=1S/C45H29N5/c1-2-13-31(14-3-1)43-46-44(48-45(47-43)50-41-23-10-6-19-37(41)38-20-7-11-24-42(38)50)32-27-25-30(26-28-32)33-15-12-16-34(29-33)49-39-21-8-4-17-35(39)36-18-5-9-22-40(36)49/h1-29H/i1D,2D,3D,13D,14D
InChIKeyQGNTXMKKWOUKLS-NDWIIPQNSA-N
XLogP11.07
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.79
LogP ≤ 511.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

9-[4-[4-(3-carbazol-9-ylphenyl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]carbazole
CID 165051393
9-[3-[4-[3-(3-carbazol-9-ylphenyl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 118901387
9-[3-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]carbazole
CID 153208818
25-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-26-phenyl-25,26-diazaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene;25-phenyl-26-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-25,26-diazaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene;25-phenyl-26-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-25,26-diazaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene
CID 163565557
5-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-7-(2-phenylphenyl)indolo[2,3-b]carbazole;5-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-7-(3-phenylphenyl)indolo[2,3-b]carbazole;5-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-7-(4-phenylphenyl)indolo[2,3-b]carbazole;11-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-5-(4-phenylphenyl)indolo[3,2-b]carbazole
CID 163613158
5-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]-7-phenylindolo[2,3-b]carbazole;5-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-7-phenylindolo[2,3-b]carbazole;11-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenylindolo[3,2-b]carbazole;11-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenylindolo[3,2-b]carbazole
CID 167629733
7-(2,3,4,5,6-pentadeuteriophenyl)-5-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]indolo[2,3-b]carbazole
CID 162424953
9-[3-[3-[4-[4-[4-[3-(3-carbazol-9-ylphenyl)phenyl]phenyl]-6-[4-[3-(3-phenylphenyl)phenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]carbazole
CID 177124510
11-[4-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]-5-phenylindolo[3,2-b]carbazole;11-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-5-phenylindolo[3,2-b]carbazole
CID 161403390
9-[2-(2,3,4,5,6-pentadeuteriophenyl)-5-[4-phenyl-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole
CID 170658651
9-[3-(4-phenylphenyl)phenyl]-2-[4-(4-phenylphenyl)-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]carbazole
CID 155087271
9-[3-[3-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole
CID 166046909

Frequently Asked Questions

What is the IUPAC name of 9-[3-[4-[4-carbazol-9-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]carbazole?
The IUPAC name of 9-[3-[4-[4-carbazol-9-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]carbazole (CID 164959848) is 9-[3-[4-[4-carbazol-9-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]carbazole.
What is the SMILES notation for 9-[3-[4-[4-carbazol-9-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]carbazole?
The canonical SMILES for 9-[3-[4-[4-carbazol-9-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]carbazole is [2H]c1c([2H])c([2H])c(-c2nc(-c3ccc(-c4cccc(-n5c6ccccc6c6ccccc65)c4)cc3)nc(-n3c4ccccc4c4ccccc43)n2)c([2H])c1[2H].
What is the InChIKey of 9-[3-[4-[4-carbazol-9-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]carbazole?
The InChIKey is QGNTXMKKWOUKLS-NDWIIPQNSA-N. The full InChI is InChI=1S/C45H29N5/c1-2-13-31(14-3-1)43-46-44(48-45(47-43)50-41-23-10-6-19-37(41)38-20-7-11-24-42(38)50)32-27-25-30(26-28-32)33-15-12-16-34(29-33)49-39-21-8-4-17-35(39)36-18-5-9-22-40(36)49/h1-29H/i1D,2D,3D,13D,14D.
What are the key properties of 9-[3-[4-[4-carbazol-9-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]carbazole?
9-[3-[4-[4-carbazol-9-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]carbazole has a molecular weight of 644.79 g/mol, XLogP of 11.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-[4-[4-carbazol-9-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]carbazole is sourced from PubChem (CID 164959848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).